2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde

C16H16ClF3N2O — CID 19802793

IUPAC2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(C(F)(F)F)c(C=O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O/c1-2-3-8-14-21-15(16(18,19)20)13(10-23)22(14)9-11-6-4-5-7-12(11)17/h4-7,10H,2-3,8-9H2,1H3
InChIKeyNMYQZHRAOSPFJP-UHFFFAOYSA-N
MW344.76 g/mol
LogP4.76
Rot. Bonds6

About 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde

2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde (PubChem CID 19802793) has the molecular formula C16H16ClF3N2O and a molecular weight of 344.76 g/mol. Its IUPAC name is 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde
PubChem CID19802793
Molecular FormulaC16H16ClF3N2O
Molecular Weight344.76 g/mol
Exact Mass344.09
IUPAC Name2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(C(F)(F)F)c(C=O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O/c1-2-3-8-14-21-15(16(18,19)20)13(10-23)22(14)9-11-6-4-5-7-12(11)17/h4-7,10H,2-3,8-9H2,1H3
InChIKeyNMYQZHRAOSPFJP-UHFFFAOYSA-N
XLogP4.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobenzyl)-N-(diaminomethylene)-5-methyl-1H-imidazole-4-carboxamide
CID 51346899
1H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-(phenylmethyl)-
CID 11022187
N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 57394563
2-(n-Butyl)-1-[(2-chlorophenyl)methyl]-4-fluoro-5-formylimidazole
CID 19024566
1-[(4-Chlorophenyl)methyl]-5-methylimidazole-4-carboxamide
CID 2821798
1-Benzyl-2,5-dimethylimidazole-4-carbaldehyde
CID 13804293
3-Benzyl-2,5-dimethylimidazole-4-carbaldehyde
CID 13804294
2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde
CID 76312216
2-Butyl-4-chloro-1-(2-oxo-2-phenylethyl)-1H-imidazole-5-carbaldehyde
CID 76326644
1-(3,5-Dimethyl-2-phenylimidazol-4-yl)-2,2,2-trifluoroethanone
CID 14935739
5-Chloro-3-[(2-fluorophenyl)methyl]-2-phenylimidazole-4-carbaldehyde
CID 15088509
1,5-Dimethyl-4-formyl-2-(4-trifluoromethylphenyl)imidazole
CID 15288233

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde (CID 19802793) is 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde is CCCCc1nc(C(F)(F)F)c(C=O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde?
The InChIKey is NMYQZHRAOSPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O/c1-2-3-8-14-21-15(16(18,19)20)13(10-23)22(14)9-11-6-4-5-7-12(11)17/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde?
2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde has a molecular weight of 344.76 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 19802793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).